Yaohua Tan

Mapping of ab-initio to Tight Binding (application to UTBs)

Motivation:

  • TB parameters may generate unphysical results when applied to nanostructures(non-bulk). Parameters by ab-initio mapping shows better transferability.

Approach:

  • sp3d5s* TB model.
  • TB parameters are obtained by ab-initio mapping
  • hydrogen atoms are included explicitly

Results:

  • Transferability of TB parameters to on both bulk and UTBs
  • TB wave functions in subatomic resolution

Impact:

  • Transferability of TB model is validated. Wave function dependent properties can be calculated.



 
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